6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide

C32H29F2N5O — CID 142333845

About 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide

6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide (PubChem CID 142333845) has the molecular formula C32H29F2N5O and a molecular weight of 537.61 g/mol. Its IUPAC name is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
• PubChem CID: 142333845
• Molecular Formula: C32H29F2N5O
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.23
• IUPAC Name: 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(-c3ccccc3)nc2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)ccc2NC1
• InChI: InChI=1S/C32H29F2N5O/c1-21-15-36-29-9-7-24(25-13-22(16-35-17-25)19-39-12-11-32(33,34)20-39)14-27(29)30(21)31(40)38-26-8-10-28(37-18-26)23-5-3-2-4-6-23/h2-10,13-14,16-18,36H,11-12,15,19-20H2,1H3,(H,38,40)
• InChIKey: VFYXZOFRXFXVPD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide?

The IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide (CID 142333845) is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide.

What is the SMILES notation for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide?

The canonical SMILES for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide is CC1=C(C(=O)Nc2ccc(-c3ccccc3)nc2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)ccc2NC1.

What is the InChIKey of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide?

The InChIKey is VFYXZOFRXFXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O/c1-21-15-36-29-9-7-24(25-13-22(16-35-17-25)19-39-12-11-32(33,34)20-39)14-27(29)30(21)31(40)38-26-8-10-28(37-18-26)23-5-3-2-4-6-23/h2-10,13-14,16-18,36H,11-12,15,19-20H2,1H3,(H,38,40).

What are the key properties of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide?

6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide is sourced from PubChem (CID 142333845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).